Geometry & MOs

Info

ID:

334460

PubChem CID:

127253012

Reduced:

SN2O4H20C24 (1)

Stoich.:

AB2C4D20E24 (1)

Weight, g/mol:

669.316249

ΔHf, kcal/mol:

-55.73

Dipole, Da:

4.13

IP(EA), eV:

 -8.38(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)CCN2C3=C(C4=C(C2=O)C(=C(C=C4)OC)OC)C(=O)C5=CC=CC=C53

DOS

IR

Vibrations